DEER-PREdict: Software for efficient calculation of spin-labeling EPR and NMR data from conformational ensembles
Fig 3
Comparing experiments with simulations and structures of T4 lysozyme variants.
DEER distance distributions for probe positions (A) D89C–T109C and (B) T109C–N140C of the single (blue) and the triple variant (red). Solid lines are the experimental data by Lerch et al. [83], dotted lines are calculated from PDB codes and dashed lines are predictions from metadynamics (MTD) simulations by Wang and coworkers [80].